ChemSpider 2D Image | (7R,8S,11R,14S)-14-Amino-11-[(2S)-3-{[N~5~-(diaminomethylene)-L-ornithyl]amino}-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.1~2,6~]henicosa-1(20),2(21),3,5,16,18-hexaene-8 -carboxylic acid | C29H40N8O9

(7R,8S,11R,14S)-14-Amino-11-[(2S)-3-{[N5-(diaminomethylene)-L-ornithyl]amino}-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8 -carboxylic acid

  • Molecular FormulaC29H40N8O9
  • Average mass644.676 Da
  • Monoisotopic mass644.291809 Da
  • ChemSpider ID169721

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(7R,8S,11R,14S)-14-Amino-11-[(2S)-3-{[N5-(diaminomethylen)-L-ornithyl]amino}-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-8-c arbonsäure [German] [ACD/IUPAC Name]
(7R,8S,11R,14S)-14-Amino-11-[(2S)-3-{[N5-(diaminomethylene)-L-ornithyl]amino}-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8 -carboxylic acid [ACD/IUPAC Name]
9,12-Diazatricyclo[14.3.1.12,6]heneicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid, 14-amino-11-[(2S)-3-[[(2S)-2-amino-5-[(diaminomethylene)amino]-1-oxopentyl]amino]-2-hydroxypropyl]-5,7,17-tr ihydroxy-10,13-dioxo-, (7R,8S,11R,14S)- [ACD/Index Name]
Acide (7R,8S,11R,14S)-14-amino-11-[(2S)-3-{[N5-(diaminométhylène)-L-ornithyl]amino}-2-hydroxypropyl]-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]hénicosa-1(20),2(21),3,5,16,18-hex
 aène-8-carboxylique [French] [ACD/IUPAC Name]
135529-34-9 [RN]
LL AF283β
LL-AF283β

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.722
Molar Refractivity: 156.1±0.5 cm3
#H bond acceptors: 17
#H bond donors: 16
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -4.06
ACD/LogD (pH 5.5): -8.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 322 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 77.2±7.0 dyne/cm
Molar Volume: 394.2±7.0 cm3

Click to predict properties on the Chemicalize site


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